1-[4-[4-[[2-(4,4-difluorocyclohexyl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]triazole-4-carboxamide

C29H34F4N6O4 — CID 118638923

About 1-[4-[4-[[2-(4,4-difluorocyclohexyl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]triazole-4-carboxamide

1-[4-[4-[[2-(4,4-difluorocyclohexyl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 118638923) has the molecular formula C29H34F4N6O4 and a molecular weight of 606.62 g/mol. Its IUPAC name is 1-[4-[4-[[2-(4,4-difluorocyclohexyl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[4-[[2-(4,4-difluorocyclohexyl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]triazole-4-carboxamide
• PubChem CID: 118638923
• Molecular Formula: C29H34F4N6O4
• Molecular Weight: 606.62 g/mol
• Exact Mass: 606.26
• IUPAC Name: 1-[4-[4-[[2-(4,4-difluorocyclohexyl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]triazole-4-carboxamide
• SMILES: CC(F)(F)Oc1cccc(CNC(=O)c2cn(CCCCn3ccc(NC(=O)CC4CCC(F)(F)CC4)cc3=O)nn2)c1
• InChI: InChI=1S/C29H34F4N6O4/c1-28(30,31)43-23-6-4-5-21(15-23)18-34-27(42)24-19-39(37-36-24)13-3-2-12-38-14-9-22(17-26(38)41)35-25(40)16-20-7-10-29(32,33)11-8-20/h4-6,9,14-15,17,19-20H,2-3,7-8,10-13,16,18H2,1H3,(H,34,42)(H,35,40)
• InChIKey: FXQFHNRPYGNHTA-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 120.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.62
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[2-(4,4-difluorocyclohexyl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-[4-[4-[[2-(4,4-difluorocyclohexyl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]triazole-4-carboxamide (CID 118638923) is 1-[4-[4-[[2-(4,4-difluorocyclohexyl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[4-[4-[[2-(4,4-difluorocyclohexyl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[4-[4-[[2-(4,4-difluorocyclohexyl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]triazole-4-carboxamide is CC(F)(F)Oc1cccc(CNC(=O)c2cn(CCCCn3ccc(NC(=O)CC4CCC(F)(F)CC4)cc3=O)nn2)c1.

What is the InChIKey of 1-[4-[4-[[2-(4,4-difluorocyclohexyl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]triazole-4-carboxamide?

The InChIKey is FXQFHNRPYGNHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F4N6O4/c1-28(30,31)43-23-6-4-5-21(15-23)18-34-27(42)24-19-39(37-36-24)13-3-2-12-38-14-9-22(17-26(38)41)35-25(40)16-20-7-10-29(32,33)11-8-20/h4-6,9,14-15,17,19-20H,2-3,7-8,10-13,16,18H2,1H3,(H,34,42)(H,35,40).

What are the key properties of 1-[4-[4-[[2-(4,4-difluorocyclohexyl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]triazole-4-carboxamide?

1-[4-[4-[[2-(4,4-difluorocyclohexyl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 606.62 g/mol, XLogP of 5.00, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[2-(4,4-difluorocyclohexyl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118638923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).